(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

C16H16F2N2O3 — CID 15841005

IUPAC(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(CF)(CF)O2
InChIInChI=1S/C16H16F2N2O3/c17-8-16(9-18)15(22)14(20-5-1-2-13(20)21)11-6-10(7-19)3-4-12(11)23-16/h3-4,6,14-15,22H,1-2,5,8-9H2/t14-,15+/m1/s1
InChIKeyKDTZYLFFAYIBSQ-CABCVRRESA-N
MW322.31 g/mol
LogP1.65
Rot. Bonds3

About (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 15841005) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID15841005
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(CF)(CF)O2
InChIInChI=1S/C16H16F2N2O3/c17-8-16(9-18)15(22)14(20-5-1-2-13(20)21)11-6-10(7-19)3-4-12(11)23-16/h3-4,6,14-15,22H,1-2,5,8-9H2/t14-,15+/m1/s1
InChIKeyKDTZYLFFAYIBSQ-CABCVRRESA-N
XLogP1.65
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 15841005) is (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(CF)(CF)O2.
What is the InChIKey of (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is KDTZYLFFAYIBSQ-CABCVRRESA-N. The full InChI is InChI=1S/C16H16F2N2O3/c17-8-16(9-18)15(22)14(20-5-1-2-13(20)21)11-6-10(7-19)3-4-12(11)23-16/h3-4,6,14-15,22H,1-2,5,8-9H2/t14-,15+/m1/s1.
What are the key properties of (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 322.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 15841005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).